CID 146684789

[seco-4/5]mc-htyr

Structural Information

Molecular Formula
C53H76N10O14
SMILES
C[C@@H](/C=C(\C)/C=C/[C@@H]([C@H](C)C(=O)N[C@H](CCC(=O)N(C)C(=C)C(=O)N[C@H](C)C(=O)N[C@@H](CCC1=CC=C(C=C1)O)C(=O)N[C@H]([C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C(=O)O)C(=O)O)N)[C@H](CC2=CC=CC=C2)OC
InChI
InChI=1S/C53H76N10O14/c1-29(27-30(2)42(77-8)28-36-13-10-9-11-14-36)16-22-38(54)31(3)45(66)61-41(51(73)74)24-25-43(65)63(7)34(6)48(69)58-33(5)47(68)59-39(23-19-35-17-20-37(64)21-18-35)49(70)62-44(52(75)76)32(4)46(67)60-40(50(71)72)15-12-26-57-53(55)56/h9-11,13-14,16-18,20-22,27,30-33,38-42,44,64H,6,12,15,19,23-26,28,54H2,1-5,7-8H3,(H,58,69)(H,59,68)(H,60,67)(H,61,66)(H,62,70)(H,71,72)(H,73,74)(H,75,76)(H4,55,56,57)/b22-16+,29-27+/t30-,31-,32-,33+,38-,39-,40-,41+,42-,44+/m0/s1
InChIKey
WTVAONJAVUUYCZ-CWXGWYCISA-N
Compound name
(2R,3S)-2-[[(2S)-2-[[(2R)-2-[2-[[(4R)-4-[[(2S,3S,4E,6E,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyldeca-4,6-dienoyl]amino]-4-carboxybutanoyl]-methylamino]prop-2-enoylamino]propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]amino]-4-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]amino]-3-methyl-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1076.5542 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.5615 330.3
[M+Na]+ 1099.5434 322.0
[M-H]- 1075.5469 340.4
[M+NH4]+ 1094.5880 331.5
[M+K]+ 1115.5174 318.7
[M+H-H2O]+ 1059.5515 303.3
[M+HCOO]- 1121.5524 330.2
[M+CH3COO]- 1135.5681 331.1
[M+Na-2H]- 1097.5289 375.3
[M]+ 1076.5537 368.1
[M]- 1076.5547 368.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.